Title: | myclobutanil_CONF22_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207651 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C19 | 1.724105 |
N2 | C8 | 1.433432 |
N2 | C18 | 1.344476 |
N2 | N3 | 1.337221 |
N3 | C20 | 1.308944 |
N4 | C20 | 1.351115 |
N4 | C18 | 1.305784 |
N5 | C12 | 1.149271 |
C6 | C8 | 1.549958 |
C6 | C7 | 1.545004 |
C6 | C10 | 1.521843 |
C6 | C12 | 1.465342 |
C7 | C9 | 1.521485 |
C7 | H22 | 1.094010 |
C7 | H21 | 1.093954 |
C8 | H24 | 1.090845 |
C8 | H23 | 1.089305 |
C9 | C11 | 1.524018 |
C9 | H25 | 1.093778 |
C9 | H26 | 1.093503 |
C10 | C13 | 1.393181 |
C10 | C14 | 1.388620 |
C11 | C15 | 1.521349 |
C11 | H27 | 1.094457 |
C11 | H28 | 1.093980 |
C13 | C16 | 1.383678 |
C13 | H29 | 1.083141 |
C14 | C17 | 1.386877 |
C14 | H30 | 1.082104 |
C15 | H33 | 1.090959 |
C15 | H32 | 1.090784 |
C15 | H31 | 1.089735 |
C16 | C19 | 1.386808 |
C16 | H34 | 1.081129 |
C17 | C19 | 1.383355 |
C17 | H35 | 1.080923 |
C18 | H36 | 1.079540 |
C20 | H37 | 1.078384 |
Value | Units | |
---|---|---|
Total Energy | -1261.08572187 | Eh |
Nuclear Repulsion | 1637.35239077 | Eh |
Electronic Energy | -2898.43811265 | Eh |
One Electron Energy | -4971.68262137 | Eh |
Two Electron Energy | 2073.24450872 | Eh |
Potential Energy | -2518.02064195 | Eh |
Kinetic Energy | 1256.93492007 | Eh |
Virial Ratio | 2.00330232 | |
Dispersion correction | -0.019571191 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 32.55340 | -31.62006 | 0.93333 |
y | -0.00192 | 1.09845 | 1.09653 |
z | -6.79981 | 5.13708 | -1.66273 |
μ [Debye] | 5.59090 |
Total Energy | -1261.08572187 | Eh |
Nuclear Repulsion | 1637.35239077 | Eh |
Dispersion correction | -0.019571191 | Eh |